Journal ID (nlm-ta): PLoS One
Journal ID (iso-abbrev): PLoS ONE
Journal ID (publisher-id): plos
Journal ID (pmc): plosone
Title:
PLoS ONE
Publisher:
Public Library of Science
(San Francisco, CA USA
)
ISSN
(Electronic):
1932-6203
Publication date
(Electronic):
15
May
2017
Publication date Collection: 2017
Volume: 12
Issue: 5
Electronic Location Identifier: e0177683
Affiliations
[1
]Laboratory of Pharmaceutical Chemistry, Faculty of Pharmacy and Food Sciences, and
Institute of Biomedicine, University of Barcelona, Barcelona, Spain
[2
]Department of Nutrition, Food Science and Gastronomy, Faculty of Pharmacy and Food
Sciences, and Institute of Biomedicine, Campus Torribera, University of Barcelona,
Santa Coloma de Gramenet, Spain
[3
]School of Pharmacy and Centre for Biomolecular Sciences, University Park, Nottingham,
United Kingdom
Bioinformatics Institute, SINGAPORE
Author notes
Competing Interests: The authors have declared that no competing interests exist.
-
Conceptualization: CAL FJL.
-
Formal analysis: ODP JJJ.
-
Funding acquisition: DMT CAL FJL.
-
-
-
-
Writing – original draft: ODP DMT CAL FJL.
[¤]
Current address: EaStCHEM School of Chemistry, University of Edinburgh, Edinburgh,
United Kingdom
Author information
Article
Publisher ID:
PONE-D-16-46314
DOI: 10.1371/journal.pone.0177683
PMC ID: 5432175
PubMed ID: 28505196
SO-VID: fb65072b-9414-4feb-a8f7-b4f0dc0e9d81
Copyright © © 2017 Di Pietro et al
License:
This is an open access article distributed under the terms of the
Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided
the original author and source are credited.
Funded by: funder-id http://dx.doi.org/10.13039/501100003329, Ministerio de Economía y Competitividad;
Award ID: SAF2014-57094-R
Award Recipient
: Javier Luque
Funded by: funder-id http://dx.doi.org/10.13039/501100002809, Generalitat de Catalunya;
Award ID: 2014SGR1189
Award Recipient
: Javier Luque
Funded by: funder-id http://dx.doi.org/10.13039/501100002809, Generalitat de Catalunya;
Award ID: 2014SGR52
Award Recipient
:
ORCID: http://orcid.org/0000-0002-8140-8555
Diego Muñoz-Torrero
Funded by: funder-id http://dx.doi.org/10.13039/501100003741, Institució Catalana de Recerca i Estudis Avançats;
Award Recipient
: Javier Luque
Funded by: Archer High Performance Computing
Award Recipient
:
Charles A. Laughton
Funded by: Consorci de Serveis Universitaris de Catalunya
Award Recipient
: Javier Luque
This work was supported by the Ministerio de Economía y Competitividad (SAF2014-57094-R),
Generalitat de Catalunya (GC; 2014SGR1189, 2014SGR52), and ICREA Academia (FJL). The
Consorci de Serveis Universitaris de Catalunya (CSUC; FJL) is acknowledged for providing
computational resources. This work used the ARCHER UK National Supercomputing Service
(
http://www.archer.ac.uk), via the HECBioSim consortium (EPSRC Grant EP/L000253/1). A fellowship from GC to
ODP is gratefully acknowledged. The funders had no role in study design, data collection
and analysis, decision to publish, or preparation of the manuscript.
Subject:
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Physical Sciences
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Chemistry
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Computational Chemistry
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Molecular Dynamics
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Biology and Life Sciences
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Biochemistry
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Enzyme Structure
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Biochemical Simulations
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Molecular Biology
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Macromolecular Structure Analysis
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Proteins
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Protein Structure
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Mathematical and Statistical Techniques
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Principal Component Analysis
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Principal Component Analysis
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